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Radical SBr: A challenge to spectroscopists?

机译:自由基SBr:对光谱学家的挑战?

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摘要

A theoretical description of the electronic states of the SBr radical at a high level of correlation effects treatment is presented for the first time.Most of its potential energy curves have a repulsive nature,but a set of bound ~2PI states should provide a means for the experimental characterization of this species.The ground state can support over 40 vibrational states,but transitions from the 2 ~2PI state,with a very shallow well (four levels),should have intensities spread over a maximum around v"=10; lower vibrational levels can only be accessed for transitions from two high-lying Rydberg states.A whole set of spectroscopic constants,including vibrationally averaged spin-orbit coupling constants,and radiative transition probabilities and lifetimes quantify the theoretical description,thus supplying reliable results to guide the experimental investigation of this species.
机译:首次提出了高水平相关效应处理下SBr自由基的电子态的理论描述。其大多数势能曲线具有排斥性,但一组束缚的〜2PI态应提供一种手段来实现基态可以支持40多个振动状态,但从2〜2PI态过渡时,具有非常浅的阱(四个水平),应在v“ = 10左右的最大范围内分布强度。只能从两个高处的Rydberg态跃迁获得振动能级。一整套光谱常数,包括振动平均自旋轨道耦合常数,以及辐射跃迁概率和寿命量化了理论描述,从而提供可靠的结果来指导该物种的实验研究。

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